2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

C27H29Cl2N3O5S — CID 132692668

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29Cl2N3O5S/c1-4-25(27(34)30-2)31(17-22-23(28)14-9-15-24(22)29)26(33)18-32(19-10-8-11-20(16-19)37-3)38(35,36)21-12-6-5-7-13-21/h5-16,25H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyHMMZMWJUPSJVHF-UHFFFAOYSA-N
MW578.52 g/mol
LogP4.75
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132692668) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132692668
Molecular FormulaC27H29Cl2N3O5S
Molecular Weight578.52 g/mol
Exact Mass577.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29Cl2N3O5S/c1-4-25(27(34)30-2)31(17-22-23(28)14-9-15-24(22)29)26(33)18-32(19-10-8-11-20(16-19)37-3)38(35,36)21-12-6-5-7-13-21/h5-16,25H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyHMMZMWJUPSJVHF-UHFFFAOYSA-N
XLogP4.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132641210
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696487
2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689451
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132687003
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692418
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132695341
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689572
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132751657
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642274
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132694917
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132686111
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132756110

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132692668) is 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is HMMZMWJUPSJVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-4-25(27(34)30-2)31(17-22-23(28)14-9-15-24(22)29)26(33)18-32(19-10-8-11-20(16-19)37-3)38(35,36)21-12-6-5-7-13-21/h5-16,25H,4,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 578.52 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132692668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).